Category:Meta-GGA

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Meta-GGAs are a family of exchange-correlation functionals that in addition to the electron density , its gradient depend on

  • the kinetic-energy density , and/or
  • the Laplacian of the electron density .

Thus, the exchange-correlation energy can be written as

Although meta-GGAs are slightly more expensive than GGAs, they are still fast to evaluate and appropriate for very large systems. Furthermore, meta-GGAs can be more accurate than GGAs and more broadly applicable. Note that as in most other codes, meta-GGAs are implemented in VASP (see METAGGA) within the generalized KS scheme[1].

How to

A meta-GGA functional can be used by specifying

in the INCAR file.

How to do a band-structure calculation using meta-GGA functionals.


Pages in category "Meta-GGA"

The following 18 pages are in this category, out of 18 total.